(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 776571
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)sc2c(c1)CCCC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c(s1)CCCC2)N(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)19(24)21-10-13-7-8-15(12-21)22(11-13)18(23)17-9-14-5-3-4-6-16(14)25-17/h9,13,15H,3-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HPKBULXIBDIIGY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5267193
• LogD (pH = 7.4): 2.5267198
• Log P: 2.5267198
• 摩尔折射率: 99.8528 cm^3
• 极化性: 37.64049 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1